CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-272.764089
Energy at 298.15K	-272.777397
HF Energy	-272.764089
Nuclear repulsion energy	272.308225

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3015	44.72
2	A'	3128	3007	14.53
3	A'	3127	3005	34.69
4	A'	3122	3000	34.29
5	A'	3056	2937	4.07
6	A'	3050	2931	24.01
7	A'	3002	2886	53.35
8	A'	1517	1458	11.49
9	A'	1508	1449	6.22
10	A'	1494	1435	3.72
11	A'	1481	1423	0.70
12	A'	1464	1407	0.38
13	A'	1414	1359	15.31
14	A'	1392	1338	22.71
15	A'	1292	1242	13.49
16	A'	1238	1189	106.48
17	A'	1203	1156	2.32
18	A'	1147	1102	92.90
19	A'	1041	1001	1.70
20	A'	929	893	0.18
21	A'	878	844	17.27
22	A'	742	713	4.49
23	A'	508	489	1.60
24	A'	411	395	0.69
25	A'	362	347	0.75
26	A'	286	275	0.60
27	A'	254	244	0.22
28	A"	3133	3011	32.53
29	A"	3127	3006	2.26
30	A"	3121	3000	0.10
31	A"	3056	2937	70.90
32	A"	3046	2927	1.63
33	A"	1500	1442	0.43
34	A"	1485	1427	6.58
35	A"	1476	1419	0.07
36	A"	1461	1405	0.00
37	A"	1387	1333	24.46
38	A"	1261	1212	17.71
39	A"	1175	1129	1.47
40	A"	1034	994	1.86
41	A"	949	912	0.05
42	A"	917	881	0.00
43	A"	460	442	5.51
44	A"	341	328	1.17
45	A"	280	269	1.34
46	A"	230	221	1.27
47	A"	177	170	1.06
48	A"	46	44	2.66

Unscaled Zero Point Vibrational Energy (zpe) 35920.5 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 34523.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/cc-pVTZ

A	B	C
0.14781	0.09198	0.09188

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.442	-1.053	0.000
C2	-0.150	0.360	0.000
C3	-1.497	1.077	0.000
C4	0.629	-1.998	0.000
H5	0.187	-2.994	0.000
H6	-1.343	2.154	0.000
C7	0.629	0.789	1.253
C8	0.629	0.789	-1.253
H9	1.246	-1.895	0.890
H10	1.246	-1.895	-0.890
H11	0.063	0.514	-2.145
H12	0.063	0.514	2.145
H13	0.779	1.868	1.236
H14	0.779	1.868	-1.236
H15	1.603	0.309	1.297
H16	1.603	0.309	-1.297
H17	-2.063	0.792	-0.889
H18	-2.063	0.792	0.889

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4435	2.3770	1.4279	2.0397	3.3311	2.4720	2.4720	2.0857	2.0857	2.7042	2.7042	3.3995	3.3995	2.7784	2.7784	2.6116	2.6116
C2	1.4435		1.5265	2.4832	3.3706	2.1541	1.5363	1.5363	2.7975	2.7975	2.1612	2.1612	2.1600	2.1600	2.1808	2.1808	2.1532	2.1532
C3	2.3770	1.5265		3.7381	4.4050	1.0882	2.4849	2.4849	4.1412	4.1412	2.7119	2.7119	2.7090	2.7090	3.4471	3.4471	1.0912	1.0912
C4	1.4279	2.4832	3.7381		1.0891	4.5959	3.0555	3.0555	1.0877	1.0877	3.3511	3.3511	4.0619	4.0619	2.8200	2.8200	3.9769	3.9769
H5	2.0397	3.3706	4.4050	1.0891		5.3698	4.0088	4.0088	1.7661	1.7661	4.1131	4.1131	5.0514	5.0514	3.8198	3.8198	4.4923	4.4923
H6	3.3311	2.1541	1.0882	4.5959	5.3698		2.7057	2.7057	4.8874	4.8874	3.0444	3.0444	2.4723	2.4723	3.7096	3.7096	1.7787	1.7787
C7	2.4720	1.5363	2.4849	3.0555	4.0088	2.7057		2.5069	2.7778	3.4895	3.4564	1.0912	1.0904	2.7178	1.0865	2.7723	3.4399	2.7159
C8	2.4720	1.5363	2.4849	3.0555	4.0088	2.7057	2.5069		3.4895	2.7778	1.0912	3.4564	2.7178	1.0904	2.7723	1.0865	2.7159	3.4399
H9	2.0857	2.7975	4.1412	1.0877	1.7661	4.8874	2.7778	3.4895		1.7792	4.0511	2.9628	3.8082	4.3475	2.2695	3.1252	4.6185	4.2623
H10	2.0857	2.7975	4.1412	1.0877	1.7661	4.8874	3.4895	2.7778	1.7792		2.9628	4.0511	4.3475	3.8082	3.1252	2.2695	4.2623	4.6185
H11	2.7042	2.1612	2.7119	3.3511	4.1131	3.0444	3.4564	1.0912	4.0511	2.9628		4.2904	3.7124	1.7817	3.7767	1.7693	2.4849	3.7152
H12	2.7042	2.1612	2.7119	3.3511	4.1131	3.0444	1.0912	3.4564	2.9628	4.0511	4.2904		1.7817	3.7124	1.7693	3.7767	3.7152	2.4849
H13	3.3995	2.1600	2.7090	4.0619	5.0514	2.4723	1.0904	2.7178	3.8082	4.3475	3.7124	1.7817		2.4723	1.7646	3.0869	3.7084	3.0589
H14	3.3995	2.1600	2.7090	4.0619	5.0514	2.4723	2.7178	1.0904	4.3475	3.8082	1.7817	3.7124	2.4723		3.0869	1.7646	3.0589	3.7084
H15	2.7784	2.1808	3.4471	2.8200	3.8198	3.7096	1.0865	2.7723	2.2695	3.1252	3.7767	1.7693	1.7646	3.0869		2.5949	4.2950	3.7194
H16	2.7784	2.1808	3.4471	2.8200	3.8198	3.7096	2.7723	1.0865	3.1252	2.2695	1.7693	3.7767	3.0869	1.7646	2.5949		3.7194	4.2950
H17	2.6116	2.1532	1.0912	3.9769	4.4923	1.7787	3.4399	2.7159	4.6185	4.2623	2.4849	3.7152	3.7084	3.0589	4.2950	3.7194		1.7778
H18	2.6116	2.1532	1.0912	3.9769	4.4923	1.7787	2.7159	3.4399	4.2623	4.6185	3.7152	2.4849	3.0589	3.7084	3.7194	4.2950	1.7778

picture of Propane, 2-methoxy-2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	106.293	O1	C2	C7	112.071
O1	C2	C8	112.071	O1	C4	H5	107.501
O1	C4	H9	111.298	O1	C4	H10	111.298
C2	O1	C4	119.716	C2	C3	H6	109.811
C2	C3	H17	109.564	C2	C3	H18	109.564
C2	C7	H12	109.511	C2	C7	H13	109.461
C2	C7	H15	111.338	C2	C8	H11	109.511
C2	C8	H14	109.461	C2	C8	H16	111.338
C3	C2	C7	108.447	C3	C2	C8	108.447
H5	C4	H9	108.448	H5	C4	H10	108.448
H6	C3	H17	109.395	H6	C3	H18	109.395
C7	C2	C8	109.347	H9	C4	H10	109.738
H11	C8	H14	109.519	H11	C8	H16	108.672
H12	C7	H13	109.519	H12	C7	H15	108.672
H13	C7	H15	108.310	H14	C8	H16	108.310
H17	C3	H18	109.094

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.289
2	C	0.200
3	C	-0.269
4	C	-0.118
5	H	0.113
6	H	0.081
7	C	-0.299
8	C	-0.299
9	H	0.059
10	H	0.059
11	H	0.101
12	H	0.101
13	H	0.093
14	H	0.093
15	H	0.093
16	H	0.093
17	H	0.093
18	H	0.093

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.052	0.492	0.000	1.161
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.463	-1.731	0.000
y	-1.731	-38.391	0.000
z	0.000	0.000	-40.004

Traceless
	x	y	z
x	-1.266	-1.731	0.000
y	-1.731	1.843	0.000
z	0.000	0.000	-0.577

Polar
3z²-r²	-1.154
x²-y²	-2.073
xy	-1.731
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.548	-0.546	0.000
y	-0.546	10.331	0.000
z	0.000	0.000	9.496

<r²> (average value of r²) Å²

<r²>	178.461
(<r²>)^1/2	13.359

All results from a given calculation for C₅H₁₂O (Propane, 2-methoxy-2-methyl-)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H12O (Propane, 2-methoxy-2-methyl-)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₂O (Propane, 2-methoxy-2-methyl-)